Information card for entry 7012205

Structure parameters

• Formula: C22 H35 B10 Fe Mo N O6
• Calculated formula: C22 H35 B10 Fe Mo N O6
• SMILES: [Mo]12345([CH]678[B]9%101([BH]1%112[BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)[N]15CCCCC1)(C#[O])(C#[O])C#[O].[Fe]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and reactivity of icosahedral molybdenum-monocarbaborane complexes containing one or two intramolecular amino bridgesThe new compounds described herein are based upon closo-1-carba-2-molybdenadodecaborane fragments, and all bear boron-bound exopolyhedral substituents. It should be noted that, although they contain chiral centres, species here occur as racemates. Substitued boron atoms at positions 3, 7, 11 or 6 could equally be labeled 6, 11, 7 and 3, respectively. In each case the former is used, in accordance with IUPAC convention.
• Authors of publication: Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 46
• a: 9.346 ± 0.002 Å
• b: 18.006 ± 0.003 Å
• c: 18.339 ± 0.003 Å
• α: 90°
• β: 90.94 ± 0.02°
• γ: 90°
• Cell volume: 3085.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No